(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone

C21H21N5O2 — CID 92601261

IUPAC(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
SMILESCOc1ccccc1C(=O)N1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1
InChIInChI=1S/C21H21N5O2/c1-28-18-5-3-2-4-16(18)21(27)25-12-15-6-7-19-23-24-20(26(19)17(15)13-25)14-8-10-22-11-9-14/h2-5,8-11,15,17H,6-7,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyJBIRZNCVDHDPCR-WBVHZDCISA-N
MW375.43 g/mol
LogP2.61
Rot. Bonds3

About (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone

(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone (PubChem CID 92601261) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone.

Molecular Properties

Compound Name(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
PubChem CID92601261
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
SMILESCOc1ccccc1C(=O)N1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1
InChIInChI=1S/C21H21N5O2/c1-28-18-5-3-2-4-16(18)21(27)25-12-15-6-7-19-23-24-20(26(19)17(15)13-25)14-8-10-22-11-9-14/h2-5,8-11,15,17H,6-7,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyJBIRZNCVDHDPCR-WBVHZDCISA-N
XLogP2.61
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,6R)-12-(2-methoxyphenyl)-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]-pyridin-2-ylmethanone
CID 92602512
(5-methylpyrazin-2-yl)-[(2R,6R)-12-phenyl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone
CID 92563042
(2R,6R)-4-[(4-methoxyphenyl)methyl]-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 92596041
[(3S,4R)-3-(hydroxymethyl)-4-pyridin-4-ylpyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 110202770
(2-methoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662304
(2-methoxy-3-pyridinyl)-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 172659988
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
(2-methoxyphenyl)-[4-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)sulfonylpiperazin-1-yl]methanone
CID 92566809
[3-[(3-chloro-4-pyridinyl)oxy]piperidin-1-yl]-(2-methoxyphenyl)methanone
CID 122256184
2-methoxy-N-(3-pyridin-4-yl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)benzamide
CID 86763860
[(3R)-3-hydroxypyrrolidin-1-yl]-(2-methoxyphenyl)methanone
CID 10560934
(2-methoxyphenyl)-(4-methylpiperidin-1-yl)methanone
CID 5149560

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
The IUPAC name of (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone (CID 92601261) is (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone.
What is the SMILES notation for (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
The canonical SMILES for (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone is COc1ccccc1C(=O)N1C[C@H]2CCc3nnc(-c4ccncc4)n3[C@H]2C1.
What is the InChIKey of (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
The InChIKey is JBIRZNCVDHDPCR-WBVHZDCISA-N. The full InChI is InChI=1S/C21H21N5O2/c1-28-18-5-3-2-4-16(18)21(27)25-12-15-6-7-19-23-24-20(26(19)17(15)13-25)14-8-10-22-11-9-14/h2-5,8-11,15,17H,6-7,12-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone?
(2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone has a molecular weight of 375.43 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)-[(2R,6R)-12-pyridin-4-yl-1,4,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-dien-4-yl]methanone is sourced from PubChem (CID 92601261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).